MassBank Record: AU105508



 Tiamulin; LC-ESI-QTOF; MS2; HILIC; CE: 20 eV; R=35000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: AU105508
RECORD_TITLE: Tiamulin; LC-ESI-QTOF; MS2; HILIC; CE: 20 eV; R=35000; [M+H]+
DATE: 2016.02.25
AUTHORS: , Nikiforos Alygizakis, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 1055

CH$NAME: Tiamulin CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C28H47NO4S CH$EXACT_MASS: 493.3225800 CH$SMILES: CCN(CC)CCSCC(=O)O[C@@H]1C[C@@]([C@H]([C@@H]([C@@]23CC[C@H]([C@@]1([C@@H]2C(=O)CC3)C)C)C)O)(C)C=C CH$IUPAC: InChI=1S/C28H47NO4S/c1-8-26(6)17-22(33-23(31)18-34-16-15-29(9-2)10-3)27(7)19(4)11-13-28(20(5)25(26)32)14-12-21(30)24(27)28/h8,19-20,22,24-25,32H,1,9-18H2,2-7H3/t19-,20+,22-,24+,25+,26-,27+,28+/m1/s1 CH$LINK: CAS 55297-95-5 CH$LINK: CHEBI 44137 CH$LINK: KEGG D06127 CH$LINK: PUBCHEM CID:656958 CH$LINK: INCHIKEY UURAUHCOJAIIRQ-QGLSALSOSA-N CH$LINK: CHEMSPIDER 571196 CH$LINK: COMPTOX DTXSID2046701
AC$INSTRUMENT: Bruker maXis Impact AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV AC$MASS_SPECTROMETRY: RESOLUTION 35000 AC$CHROMATOGRAPHY: COLUMN_NAME ACQUITY UPLC BEH Amide 1.7 um 2.1x100 mm, Waters AC$CHROMATOGRAPHY: FLOW_GRADIENT 0/100 at 0-2 min, 95/5 at 12 min, 95/5 at 17 min, 0/100 at 17.1, 0/100 at 25 min AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min AC$CHROMATOGRAPHY: RETENTION_TIME 6.154 min AC$CHROMATOGRAPHY: SOLVENT A Water with 0.01% formic acid and 1mM ammonium formate AC$CHROMATOGRAPHY: SOLVENT B Acetonitrile:Water 95:5 with 0.01% formic acid and 1mM ammonium formate
MS$FOCUSED_ION: BASE_PEAK 494.3317 MS$FOCUSED_ION: PRECURSOR_M/Z 494.3299 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1 MS$DATA_PROCESSING: WHOLE RMassBank 1.99.10
PK$SPLASH: splash10-0006-0710900000-1e753651ce63c93ea661 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 119.0157 C4H7O2S+ 2 119.0161 -3.83 163.1111 C11H15O+ 2 163.1117 -3.84 177.1273 C12H17O+ 2 177.1274 -0.38 192.1061 C8H18NO2S+ 2 192.1053 4.13 194.1014 C8H18NO2[34]S+ 1 194.1016 -0.99 221.1532 C14H21O2+ 2 221.1536 -1.68 227.1783 C17H23+ 2 227.1794 -4.78 229.1946 C17H25+ 2 229.1951 -2.28 245.1896 C17H25O+ 2 245.19 -1.7 246.193 C16[13]CH25O+ 1 246.1939 -3.65 257.2254 C19H29+ 2 257.2264 -3.69 267.2101 C20H27+ 2 267.2107 -2.26 285.221 C20H29O+ 2 285.2213 -0.87 286.2242 C19[13]CH29O+ 1 286.2252 -3.51 303.2313 C20H31O2+ 2 303.2319 -1.76 304.2349 C19[13]CH31O2+ 1 304.2358 -2.98 494.3316 C28H48NO4S+ 1 494.3299 3.54 495.3338 C27[13]CH48NO4S+ 1 495.3338 0.08 496.3324 C26[13]C2H48NO4S+ 1 496.3371 -9.53 PK$NUM_PEAK: 19 PK$PEAK: m/z int. rel.int. 119.0157 31784 13 163.1111 31312 12 177.1273 14956 6 192.1061 2425668 999 194.1014 126944 52 221.1532 23072 9 227.1783 16852 6 229.1946 15776 6 245.1896 80280 33 246.193 14308 5 257.2254 23108 9 267.2101 46932 19 285.221 131176 54 286.2242 25328 10 303.2313 106456 43 304.2349 20920 8 494.3316 2207280 909 495.3338 672952 277 496.3324 163204 67 //

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